[Pw_forum] vc-relax, GGA
asafis at yahoo.com.br
Tue Aug 24 18:35:01 CEST 2010
Hello PWscf users. I optimize a triclinic cell using the vc-relax, GGA
functional. My expectation was that all values of the calculated parameters were
slightly higher than the respective experimental values. But, the angle alpha
showed a value slightly lower. The experimental value is in degree, 103.32, the
calculated value is 102.6. There is some inconsistency in this result?
A. S. Santos
Univesidade Federal Fluminense
Niterói-Rio de Janeiro-Brasil
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